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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C6H5Br (bromobenzene)
1A1 C2V
1910171554
InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H INChIKey=QARVLSVVCXYDNA-UHFFFAOYSA-N
B97D3/TZVP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Br1 |
0.0000 |
0.0000 |
1.8170 |
|
1.8170 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.1092 |
|
-0.1092 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2172 |
-0.7898 |
|
-0.7898 |
1.2172 |
0.0000 |
| C4 |
0.0000 |
-1.2172 |
-0.7898 |
|
-0.7898 |
-1.2172 |
0.0000 |
| C5 |
0.0000 |
1.2078 |
-2.1865 |
|
-2.1865 |
1.2078 |
0.0000 |
| C6 |
0.0000 |
-1.2078 |
-2.1865 |
|
-2.1865 |
-1.2078 |
0.0000 |
| C7 |
0.0000 |
0.0000 |
-2.8872 |
|
-2.8872 |
0.0000 |
0.0000 |
| H8 |
0.0000 |
2.1530 |
-0.2398 |
|
-0.2398 |
2.1530 |
0.0000 |
| H9 |
0.0000 |
-2.1530 |
-0.2398 |
|
-0.2398 |
-2.1530 |
0.0000 |
| H10 |
0.0000 |
2.1529 |
-2.7242 |
|
-2.7242 |
2.1529 |
0.0000 |
| H11 |
0.0000 |
-2.1529 |
-2.7242 |
|
-2.7242 |
-2.1529 |
0.0000 |
| H12 |
0.0000 |
0.0000 |
-3.9741 |
|
-3.9741 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
Br1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| Br1 |
| 1.9262 |
2.8770 |
2.8770 |
4.1818 |
4.1818 |
4.7043 |
2.9776 |
2.9776 |
5.0257 |
5.0257 |
5.7911 |
| C2 |
1.9262 |
|
1.3945 |
1.3945 |
2.4029 |
2.4029 |
2.7780 |
2.1570 |
2.1570 |
3.3872 |
3.3872 |
3.8649 |
| C3 |
2.8770 |
1.3945 |
| 2.4343 |
1.3968 |
2.7985 |
2.4250 |
1.0855 |
3.4147 |
2.1489 |
3.8858 |
3.4090 |
| C4 |
2.8770 |
1.3945 |
2.4343 |
| 2.7985 |
1.3968 |
2.4250 |
3.4147 |
1.0855 |
3.8858 |
2.1489 |
3.4090 |
| C5 |
4.1818 |
2.4029 |
1.3968 |
2.7985 |
| 2.4156 |
1.3963 |
2.1640 |
3.8839 |
1.0874 |
3.4035 |
2.1573 |
| C6 |
4.1818 |
2.4029 |
2.7985 |
1.3968 |
2.4156 |
|
1.3963 |
3.8839 |
2.1640 |
3.4035 |
1.0874 |
2.1573 |
| C7 |
4.7043 |
2.7780 |
2.4250 |
2.4250 |
1.3963 |
1.3963 |
| 3.4123 |
3.4123 |
2.1591 |
2.1591 |
1.0868 |
| H8 |
2.9776 |
2.1570 |
1.0855 |
3.4147 |
2.1640 |
3.8839 |
3.4123 |
| 4.3060 |
2.4844 |
4.9712 |
4.3104 |
| H9 |
2.9776 |
2.1570 |
3.4147 |
1.0855 |
3.8839 |
2.1640 |
3.4123 |
4.3060 |
| 4.9712 |
2.4844 |
4.3104 |
| H10 |
5.0257 |
3.3872 |
2.1489 |
3.8858 |
1.0874 |
3.4035 |
2.1591 |
2.4844 |
4.9712 |
| 4.3058 |
2.4894 |
| H11 |
5.0257 |
3.3872 |
3.8858 |
2.1489 |
3.4035 |
1.0874 |
2.1591 |
4.9712 |
2.4844 |
4.3058 |
| 2.4894 |
| H12 |
5.7911 |
3.8649 |
3.4090 |
3.4090 |
2.1573 |
2.1573 |
1.0868 |
4.3104 |
4.3104 |
2.4894 |
2.4894 |
|
Maximum atom distance is 5.7911Å
between atoms Br1 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br1 |
C2 |
C3 |
119.212 |
|
Br1 |
C2 |
C4 |
119.212 |
|
C2 |
C3 |
C5 |
118.828 |
|
C2 |
C4 |
C6 |
118.828 |
|
C3 |
C2 |
C4 |
121.577 |
|
C3 |
C5 |
C7 |
120.503 |
|
C4 |
C6 |
C7 |
120.503 |
|
C5 |
C7 |
C6 |
119.761 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H8 |
120.349 |
|
C2 |
C4 |
H9 |
120.349 |
|
C3 |
C5 |
H10 |
119.253 |
|
C4 |
C6 |
H11 |
119.253 |
|
C5 |
C3 |
H8 |
120.823 |
|
C5 |
C7 |
H12 |
120.120 |
|
C6 |
C4 |
H9 |
120.823 |
|
C6 |
C7 |
H12 |
120.120 |
|
C7 |
C5 |
H10 |
120.244 |
|
C7 |
C6 |
H11 |
120.244 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.